Jaborochlorodiol
| Internal ID | 2dae9df4-3dc5-4acd-a8a2-77190edf0297 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (1S,2R,4S,10R,11S,13R,15S,16R,17S,20S)-4-chloro-15-[(2R)-3,4-dimethyl-5-oxo-2H-furan-2-yl]-13,17-dihydroxy-10,16,20-trimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-5,7-dien-9-one |
| SMILES (Canonical) | CC1C(OC2(CC3C(CC(C4=CC=CC(=O)C34C)Cl)C5C2(C1(CC5)O)C)O)C6C(=C(C(=O)O6)C)C |
| SMILES (Isomeric) | C[C@@H]1[C@H](O[C@@]2(C[C@H]3[C@@H](C[C@@H](C4=CC=CC(=O)[C@]34C)Cl)[C@H]5[C@]2([C@@]1(CC5)O)C)O)[C@H]6C(=C(C(=O)O6)C)C |
| InChI | InChI=1S/C28H35ClO6/c1-13-14(2)24(31)34-22(13)23-15(3)27(32)10-9-17-16-11-20(29)18-7-6-8-21(30)25(18,4)19(16)12-28(33,35-23)26(17,27)5/h6-8,15-17,19-20,22-23,32-33H,9-12H2,1-5H3/t15-,16+,17+,19+,20+,22-,23+,25+,26+,27+,28-/m1/s1 |
| InChI Key | KAXRCKJURNMODO-KKTIOXCDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H35ClO6 |
| Molecular Weight | 503.00 g/mol |
| Exact Mass | 502.2122165 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 2.90 |
| 135293-24-2 |
| (1S,2R,4S,10R,11S,13R,15S,16R,17S,20S)-4-chloro-15-[(2R)-3,4-dimethyl-5-oxo-2H-furan-2-yl]-13,17-dihydroxy-10,16,20-trimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-5,7-dien-9-one |
| DTXSID30928945 |
| 6-Chloro-12,17-dihydroxy-12,22:23,26-diepoxyergosta-2,4,24-triene-1,26-dione |
| Ergosta-2,4,24-trien-26-oic acid, 6-chloro-12,22-epoxy-12,17,23-trihydroxy-1-oxo-, gamma-lactone, (6alpha,12alpha,17alpha,22S,23R)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.69% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.77% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.24% | 95.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.31% | 89.63% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.96% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.02% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.25% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.89% | 97.14% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.47% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.23% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.05% | 96.77% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.72% | 86.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.70% | 94.80% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.75% | 94.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.10% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.51% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.98% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.33% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Jaborosa magellanica |
| PubChem | 178258 |
| LOTUS | LTS0051879 |
| wikiData | Q82903771 |